Ligand profile

ZINC2039629

Virtual-screening candidate from ZINC.

Bound to: VK055_2601 — pyrimidine nucleotidase

Via homolog UniProt O58216 Formula C₁₆H₁₄O
Tanimoto 0.58
Mol. weight 222.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2039629
UniProt (similar protein)
O58216
Tanimoto
0.577
Target protein
VK055_2601

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 222.29 Da
LogP (Crippen) 4.06
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.06
Formula C₁₆H₁₄O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 17.1
  • −1 ≤ LogP ≤ 5 4.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 222.3
  • LogP ≤ 5 4.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)c1cccc(/C=C/c2ccccc2)c1
InChI 
InChI=1S/C16H14O/c1-13(17)16-9-5-8-15(12-16)11-10-14-6-3-2-4-7-14/h2-12H,1H3/b11-10+
InChIKey 
VNUWQZDEKYVXSI-ZHACJKMWSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
AC0
Homolog
O58216

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2601.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)